| URL: | https://www.catalysis-hub.org |
| Full name: | |
| Description: | A web-platform for sharing data and software for computational catalysis research! The Surface Reactions database contains thousands of reaction energies and barriers from density functional theory (DFT) calculations on surface systems. Reactions can also be browsed under Contributors and Publications, and under Apps is a selection of computational tools. |
| Year founded: | 2019 |
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| Accessibility: |
Accessible
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| Country/Region: | United States |
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| Data object: |
NA
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| Major species: |
NA
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| Keywords: |
| University/Institution: | SLAC National Accelerator Laboratory |
| Address: | SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California, 94025, United States. |
| City: | |
| Province/State: | |
| Country/Region: | United States |
| Contact name (PI/Team): | Thomas Bligaard |
| Contact email (PI/Helpdesk): | bligaard@stanford.edu |
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Catalysis-Hub.org, an open electronic structure database for surface reactions. [PMID: 31138816]
We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org . The featured database for surface reactions contains more than 100,000 chemisorption and reaction energies obtained from electronic structure calculations, and is continuously being updated with new datasets. In addition to providing quantum-mechanical results for a broad range of reactions and surfaces from different publications, the database features a systematic, large-scale study of chemical adsorption and hydrogenation on bimetallic alloy surfaces. The database contains reaction specific information, such as the surface composition and reaction energy for each reaction, as well as the surface geometries and calculational parameters, essential for data reproducibility. By providing direct access via the web-interface as well as a Python API, we seek to accelerate the discovery of catalytic materials for sustainable energy applications by enabling researchers to efficiently use the data as a basis for new calculations and model generation. |